methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate

C20H12F2N2O3S2 — CID 58487014

IUPACmethyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate
SMILESCOC(=O)c1c(-c2ccc(NC(=O)c3c(F)cccc3F)nc2)sc2ccsc12
InChIInChI=1S/C20H12F2N2O3S2/c1-27-20(26)16-17(29-13-7-8-28-18(13)16)10-5-6-14(23-9-10)24-19(25)15-11(21)3-2-4-12(15)22/h2-9H,1H3,(H,23,24,25)
InChIKeyINSDIDVEOPBMHC-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.34
Rot. Bonds4

About methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate

methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate (PubChem CID 58487014) has the molecular formula C20H12F2N2O3S2 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate
PubChem CID58487014
Molecular FormulaC20H12F2N2O3S2
Molecular Weight430.46 g/mol
Exact Mass430.03
IUPAC Namemethyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate
SMILESCOC(=O)c1c(-c2ccc(NC(=O)c3c(F)cccc3F)nc2)sc2ccsc12
InChIInChI=1S/C20H12F2N2O3S2/c1-27-20(26)16-17(29-13-7-8-28-18(13)16)10-5-6-14(23-9-10)24-19(25)15-11(21)3-2-4-12(15)22/h2-9H,1H3,(H,23,24,25)
InChIKeyINSDIDVEOPBMHC-UHFFFAOYSA-N
XLogP5.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate?
The IUPAC name of methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate (CID 58487014) is methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate.
What is the SMILES notation for methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate?
The canonical SMILES for methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate is COC(=O)c1c(-c2ccc(NC(=O)c3c(F)cccc3F)nc2)sc2ccsc12.
What is the InChIKey of methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate?
The InChIKey is INSDIDVEOPBMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O3S2/c1-27-20(26)16-17(29-13-7-8-28-18(13)16)10-5-6-14(23-9-10)24-19(25)15-11(21)3-2-4-12(15)22/h2-9H,1H3,(H,23,24,25).
What are the key properties of methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate?
methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]thieno[3,2-b]thiophene-6-carboxylate is sourced from PubChem (CID 58487014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).